[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid

C17H16F3NO3 — CID 91215342

IUPAC[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid
SMILESO=C(O)NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)13-6-8-14(9-7-13)24-15(10-11-21-16(22)23)12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,22,23)
InChIKeyNIDVQEFCCOJPBB-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.48
Rot. Bonds6

About [3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid

[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid (PubChem CID 91215342) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is [3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid.

Molecular Properties

Compound Name[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid
PubChem CID91215342
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid
SMILESO=C(O)NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)13-6-8-14(9-7-13)24-15(10-11-21-16(22)23)12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,22,23)
InChIKeyNIDVQEFCCOJPBB-UHFFFAOYSA-N
XLogP4.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid?
The IUPAC name of [3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid (CID 91215342) is [3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid.
What is the SMILES notation for [3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid?
The canonical SMILES for [3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid is O=C(O)NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid?
The InChIKey is NIDVQEFCCOJPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c18-17(19,20)13-6-8-14(9-7-13)24-15(10-11-21-16(22)23)12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,22,23).
What are the key properties of [3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid?
[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid has a molecular weight of 339.31 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid is sourced from PubChem (CID 91215342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).